Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide
Abstract
Atomistic simulations are performed to study the response of Xe gas bubbles in UO2 to ionizing fission products through the thermal spike approximation. A portion of the total electronic stopping power (Se) is taken as the thermal spike energy through a ratio variable Ζ. The thermal spike energy causes extreme melting within the fission track cylindrical region. Molecular dynamics is employed to quantify the probability of a Xe gas atom to be re-solved (re-dissolved) back into the UO2 matrix. Subsequently, a re-solution model is developed and parametrized as a function of bubble radius (R), off-centered distance (r), and thermal spike energy (ΖSe). The off-centered distance measures the shift of the thermal spike axis from the bubble center. To evaluate the re-solution model, independent fission product yield (iFPY) of U-235 fission due to thermal neutrons (0.0253 eV), taken from the JEFF-3.3 database, is used. The kinetic energy of the fission products is taken from the EXFOR database. Subsequently, the decay of Se over distance for each fission product is simulated. Finally, the evaluated re-solution rate (re-solution probability per second) is presented as a function of bubble radius for a range of Ζ.
- Authors:
-
[1];
[1];
[2];
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. of Tennessee, Knoxville, TN (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE Office of Nuclear Energy (NE)
- OSTI Identifier:
- 1484655
- Alternate Identifier(s):
- OSTI ID: 1465608; OSTI ID: 1495335
- Report Number(s):
- LA-UR-18-24919; PNNL-SA-135027
Journal ID: ISSN 0021-8979
- Grant/Contract Number:
- 89233218CNA000001; AC05-76RL01830
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 124; Journal Issue: 7; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; xenon bubble re-solution, re-solution rate model, thermal spike, fission gas, uranium oxides, Molecular Dynamcis
Citation Formats
Setyawan, Wahyu, Cooper, Michael W. D., Roche, Kenneth J., Kurtz, Richard J., Uberuaga, Blas P., Andersson, David A., and Wirth, Brian D. Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide. United States: N. p., 2018.
Web. doi:10.1063/1.5042770.
Setyawan, Wahyu, Cooper, Michael W. D., Roche, Kenneth J., Kurtz, Richard J., Uberuaga, Blas P., Andersson, David A., & Wirth, Brian D. Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide. United States. https://doi.org/10.1063/1.5042770
Setyawan, Wahyu, Cooper, Michael W. D., Roche, Kenneth J., Kurtz, Richard J., Uberuaga, Blas P., Andersson, David A., and Wirth, Brian D. Tue .
"Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide". United States. https://doi.org/10.1063/1.5042770. https://www.osti.gov/servlets/purl/1484655.
@article{osti_1484655,
title = {Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide},
author = {Setyawan, Wahyu and Cooper, Michael W. D. and Roche, Kenneth J. and Kurtz, Richard J. and Uberuaga, Blas P. and Andersson, David A. and Wirth, Brian D.},
abstractNote = {Atomistic simulations are performed to study the response of Xe gas bubbles in UO2 to ionizing fission products through the thermal spike approximation. A portion of the total electronic stopping power (Se) is taken as the thermal spike energy through a ratio variable Ζ. The thermal spike energy causes extreme melting within the fission track cylindrical region. Molecular dynamics is employed to quantify the probability of a Xe gas atom to be re-solved (re-dissolved) back into the UO2 matrix. Subsequently, a re-solution model is developed and parametrized as a function of bubble radius (R), off-centered distance (r), and thermal spike energy (ΖSe). The off-centered distance measures the shift of the thermal spike axis from the bubble center. To evaluate the re-solution model, independent fission product yield (iFPY) of U-235 fission due to thermal neutrons (0.0253 eV), taken from the JEFF-3.3 database, is used. The kinetic energy of the fission products is taken from the EXFOR database. Subsequently, the decay of Se over distance for each fission product is simulated. Finally, the evaluated re-solution rate (re-solution probability per second) is presented as a function of bubble radius for a range of Ζ.},
doi = {10.1063/1.5042770},
journal = {Journal of Applied Physics},
number = 7,
volume = 124,
place = {United States},
year = {Tue Aug 21 00:00:00 EDT 2018},
month = {Tue Aug 21 00:00:00 EDT 2018}
}
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Works referenced in this record:
Thermophysical properties and oxygen transport in the (U ,Pu1−)O2 lattice
journal, June 2015
- Cooper, M. W. D.; Murphy, S. T.; Rushton, M. J. D.
- Journal of Nuclear Materials, Vol. 461
Multidimensional multiphysics simulation of nuclear fuel behavior
journal, April 2012
- Williamson, R. L.; Hales, J. D.; Novascone, S. R.
- Journal of Nuclear Materials, Vol. 423, Issue 1-3
A new empirical potential for simulating the formation of defects and their mobility in uranium dioxide
journal, January 2003
- Morelon, N. -D.; Ghaleb, D.; Delaye, J. -M.
- Philosophical Magazine, Vol. 83, Issue 13
The re-solution of gas atoms from bubbles during the irradiation of UO2
journal, August 1970
- Turnbull, J. A.; Cornell, R. M.
- Journal of Nuclear Materials, Vol. 36, Issue 2
Predicting the probability for fission gas resolution into uranium dioxide
journal, July 2009
- Parfitt, David C.; Grimes, Robin W.
- Journal of Nuclear Materials, Vol. 392, Issue 1
Thermophysical and anion diffusion properties of (U x ,Th 1− x )O 2
journal, November 2014
- Cooper, Michael W. D.; Murphy, Samuel T.; Fossati, Paul C. M.
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 470, Issue 2171
A new UK fission yield evaluation UKFY3.7
journal, January 2017
- Mills, Robert William
- EPJ Web of Conferences, Vol. 146
Atomistic study of stability of xenon nanoclusters in uranium oxide
journal, May 2010
- Chartier, A.; Van Brutzel, L.; Freyss, M.
- Physical Review B, Vol. 81, Issue 17
Molecular dynamic simulation of fission fragment induced thermal spikes in UO2: Sputtering and bubble re-solution
journal, April 2010
- Huang, M.; Schwen, D.; Averback, R. S.
- Journal of Nuclear Materials, Vol. 399, Issue 2-3
Molecular dynamics study of Xe bubble re-solution in UO2
journal, January 2012
- Govers, K.; Bishop, C. L.; Parfitt, D. C.
- Journal of Nuclear Materials, Vol. 420, Issue 1-3
Fission gas release under time-varying conditions
journal, January 1985
- Forsberg, K.; Massih, A. R.
- Journal of Nuclear Materials, Vol. 127, Issue 2-3
An atomistic modeling of the xenon bubble behavior in the UO2 matrix
journal, January 2014
- Jelea, A.; Pellenq, R. J. -M.; Ribeiro, F.
- Journal of Nuclear Materials, Vol. 444, Issue 1-3
A model for fragment excitation and kinetic energy in nuclear fission
journal, August 2002
- Faust, H. R.
- The European Physical Journal A, Vol. 14, Issue 4
Modelling of irradiated UO2 fuel behaviour under transient conditions
journal, June 2013
- Veshchunov, M. S.; Tarasov, V. I.
- Journal of Nuclear Materials, Vol. 437, Issue 1-3
Modelling intragranular fission gas release in irradiation of sintered LWR UO2 fuel
journal, July 2002
- Lösönen, Pekka
- Journal of Nuclear Materials, Vol. 304, Issue 1
Modeling the influence of bubble pressure on grain boundary separation and fission gas release
journal, September 2014
- Chakraborty, Pritam; Tonks, Michael R.; Pastore, Giovanni
- Journal of Nuclear Materials, Vol. 452, Issue 1-3
Fission products stability in uranium dioxide
journal, May 2011
- Brillant, G.; Gupta, F.; Pasturel, A.
- Journal of Nuclear Materials, Vol. 412, Issue 1
Melting of stoichiometric and hyperstoichiometric uranium dioxide
journal, June 2005
- Manara, D.; Ronchi, C.; Sheindlin, M.
- Journal of Nuclear Materials, Vol. 342, Issue 1-3
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Development of the advanced mechanistic fuel performance and safety code using the multi-scale approach
journal, December 2015
- Veshchunov, M. S.; Boldyrev, A. V.; Kuznetsov, A. V.
- Nuclear Engineering and Design, Vol. 295
The influence of irradiation on the nucleation of gas bubbles in reactor fuels
journal, February 1968
- Nelson, R. S.
- Journal of Nuclear Materials, Vol. 25, Issue 2
High resolution TEM observation and density estimation of Xe bubbles in high burnup UO2 fuels
journal, May 1998
- Nogita, K.; Une, K.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 141, Issue 1-4
Re-solution of fission gas – A review: Part I. Intragranular bubbles
journal, August 2006
- Olander, D. R.; Wongsawaeng, D.
- Journal of Nuclear Materials, Vol. 354, Issue 1-3
The effect of electron–ion interactions on radiation damage simulations
journal, November 2007
- Rutherford, A. M.; Duffy, D. M.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 49
Molecular dynamics simulation of intragranular Xe bubble re-solution in UO2
journal, July 2009
- Schwen, D.; Huang, M.; Bellon, P.
- Journal of Nuclear Materials, Vol. 392, Issue 1
An improved model of fission gas atom transport in irradiated uranium dioxide
journal, April 2018
- Shea, J. H.
- Journal of Nuclear Materials, Vol. 501
Kinetics of fission product gas release during grain growth
journal, March 2007
- Forsberg, K.; Massih, A. R.
- Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 3
SRIM – The stopping and range of ions in matter (2010)
journal, June 2010
- Ziegler, James F.; Ziegler, M. D.; Biersack, J. P.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 11-12
The diffusion coefficients of gaseous and volatile species during the irradiation of uranium dioxide
journal, June 1982
- Turnbull, J. A.; Friskney, C. A.; Findlay, J. R.
- Journal of Nuclear Materials, Vol. 107, Issue 2-3
Physics-based modelling of fission gas swelling and release in UO2 applied to integral fuel rod analysis
journal, March 2013
- Pastore, Giovanni; Luzzi, Lelio; Di Marcello, Valentino
- Nuclear Engineering and Design, Vol. 256
Nuclear-Charge Distribution in Low-Energy Fission
journal, May 1962
- Wahl, A. C.; Ferguson, R. L.; Nethaway, D. R.
- Physical Review, Vol. 126, Issue 3
Role of Effective Distance in the Fission Mechanism Study by the Double-energy Measurement for Uranium Isotopes
journal, September 1997
- Baba, Hiroshi; Saito, Tadashi; Takahashi, Naruto
- Journal of Nuclear Science and Technology, Vol. 34, Issue 9
A review of the diffusion coefficient of fission-product rare gases in uranium dioxide
journal, January 1978
- Lawrence, G. T.
- Journal of Nuclear Materials, Vol. 71, Issue 2
The stability of gas bubbles in an irradiation environment
journal, June 1969
- Nelson, R. S.
- Journal of Nuclear Materials, Vol. 31, Issue 2
A new fission-gas release model
journal, August 1983
- White, R. J.; Tucker, M. O.
- Journal of Nuclear Materials, Vol. 118, Issue 1
Simulation of radiation driven fission gas diffusion in UO2, ThO2 and PuO2
journal, December 2016
- Cooper, M. W. D.; Stanek, C. R.; Turnbull, J. A.
- Journal of Nuclear Materials, Vol. 481
On the solution and migration of single Xe atoms in uranium dioxide – An interatomic potentials study
journal, October 2010
- Govers, K.; Lemehov, S. E.; Verwerft, M.
- Journal of Nuclear Materials, Vol. 405, Issue 3
Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations
journal, September 2010
- Geng, Hua Y.; Chen, Ying; Kaneta, Yasunori
- Physical Review B, Vol. 82, Issue 9
Molecular dynamics simulation of the pressure–volume–temperature data of xenon for a nuclear fuel
journal, January 2008
- Oh, Jae-Yong; Koo, Yang-Hyun; Cheon, Jin-Sik
- Journal of Nuclear Materials, Vol. 372, Issue 1
The van der Waals potentials between all the rare gas atoms from He to Rn
journal, March 2003
- Tang, K. T.; Toennies, J. P.
- The Journal of Chemical Physics, Vol. 118, Issue 11
Nucleation and growth of intragranular defect and insoluble atom clusters in nuclear oxide fuels
journal, April 2012
- Garcia, P.; Martin, G.; Sabathier, C.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 277
Atomistic modeling of intrinsic and radiation-enhanced fission gas (Xe) diffusion in <mml:math altimg="si236.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd" xmlns:sa="http://www.elsevier.com/xml/common/struct-aff/dtd"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">UO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mo>±</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>: Implications for nuclear fuel performance modeling
journal, August 2014
- Andersson, D. A.; Garcia, P.; Liu, X. -Y.
- Journal of Nuclear Materials, Vol. 451, Issue 1-3
Pathway and energetics of xenon migration in uranium dioxide
journal, March 2013
- Thompson, Alexander E.; Wolverton, C.
- Physical Review B, Vol. 87, Issue 10
Nuclear-charge distribution and delayed-neutron yields for thermal-neutron-induced fission of 235U, 233U, and 239Pu and for spontaneous fission of 252Cf
journal, May 1988
- Wahl, Arthur C.
- Atomic Data and Nuclear Data Tables, Vol. 39, Issue 1
A many-body potential approach to modelling the thermomechanical properties of actinide oxides
journal, February 2014
- Cooper, M. W. D.; Rushton, M. J. D.; Grimes, R. W.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 10
Molecular dynamics with coupling to an external bath
journal, October 1984
- Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.
- The Journal of Chemical Physics, Vol. 81, Issue 8
Comparison of interatomic potentials for UO2
journal, May 2008
- Govers, K.; Lemehov, S.; Hou, M.
- Journal of Nuclear Materials, Vol. 376, Issue 1
Systematics of nuclear charge distribution in fission the ZP model
journal, March 1980
- Wahl, A. C.
- Journal of Radioanalytical Chemistry, Vol. 55, Issue 1
The distribution of intragranular fission gas bubbles in UO2 during irradiation
journal, February 1971
- Turnbull, J. A.
- Journal of Nuclear Materials, Vol. 38, Issue 2
Thermal conductivity and energetic recoils in UO 2 using a many-body potential model
journal, November 2014
- Qin, M. J.; Cooper, M. W. D.; Kuo, E. Y.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 49
Development of Xe and Kr empirical potentials for CeO 2 , ThO 2 , UO 2 and PuO 2 , combining DFT with high temperature MD
journal, August 2016
- Cooper, M. W. D.; Kuganathan, N.; Burr, P. A.
- Journal of Physics: Condensed Matter, Vol. 28, Issue 40
The development of grain-face porosity in irradiated oxide fuel
journal, February 2004
- White, R. J.
- Journal of Nuclear Materials, Vol. 325, Issue 1
Transient thermal processes in heavy ion irradiation of crystalline inorganic insulators
journal, May 2000
- Toulemonde, M.; Dufour, Ch.; Meftah, A.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 166-167
Simulation of Pellet-Cladding Interaction with the PLEIADES Fuel Performance Software Environment
journal, May 2013
- Michel, B.; Nonon, C.; Sercombe, J.
- Nuclear Technology, Vol. 182, Issue 2
On the theory of fission gas bubble evolution in irradiated UO2 fuel
journal, January 2000
- Veshchunov, M. S.
- Journal of Nuclear Materials, Vol. 277, Issue 1
High resolution TEM of high burnup UO2 fuel
journal, December 1997
- Nogita, K.; Une, K.
- Journal of Nuclear Materials, Vol. 250, Issue 2-3
Mise en evidence de boucles de dislocation imparfaites dans des echantillons de bioxyde d'uranium irradies
journal, November 1978
- Soullard, J.
- Journal of Nuclear Materials, Vol. 78, Issue 1
Unit mechanisms of fission gas release: Current understanding and future needs
journal, June 2018
- Tonks, Michael; Andersson, David; Devanathan, Ram
- Journal of Nuclear Materials, Vol. 504
In-pile Xe diffusion coefficient in UO2 determined from the modeling of intragranular bubble growth and destruction under irradiation
journal, March 2008
- Govers, K.; Lemehov, S.; Verwerft, M.
- Journal of Nuclear Materials, Vol. 374, Issue 3
Mechanism for transient migration of xenon in UO2
journal, April 2011
- Liu, X. -Y.; Uberuaga, B. P.; Andersson, D. A.
- Applied Physics Letters, Vol. 98, Issue 15
Gas release mechanisms in UO 2 —a critical review
journal, January 1980
- Matzke, H. J.
- Radiation Effects, Vol. 53, Issue 3-4
A Calculation on the Migration of Fission Gas in Material Exhibiting Precipitation and Re-solution of Gas Atoms Under Irradiation
journal, August 1969
- Speight, M. V.
- Nuclear Science and Engineering, Vol. 37, Issue 2
Investigation of Inconsistent ENDF/B-VII.1 Independent and Cumulative Fission Product Yields with Proposed Revisions
journal, January 2015
- Pigni, M. T.; Francis, M. W.; Gauld, I. C.
- Nuclear Data Sheets, Vol. 123
Radiation damage in UO2 by swift heavy ions
journal, February 1997
- Wiss, T.; Matzke, Hj.; Trautmann, C.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 122, Issue 3
On the effect of irradiation-induced resolution in modelling fission gas release in UO 2 LWR fuel
journal, December 2017
- Lösönen, Pekka
- Journal of Nuclear Materials, Vol. 496
Uncertainty and sensitivity analysis of fission gas behavior in engineering-scale fuel modeling
journal, January 2015
- Pastore, Giovanni; Swiler, L. P.; Hales, J. D.
- Journal of Nuclear Materials, Vol. 456
A study of xenon aggregates in uranium dioxide using X-ray absorption spectroscopy
journal, June 2006
- Garcia, P.; Martin, P.; Carlot, G.
- Journal of Nuclear Materials, Vol. 352, Issue 1-3
Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations
journal, December 2006
- Duffy, D. M.; Rutherford, A. M.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 1
U and Xe transport in UO : Density functional theory calculations
journal, August 2011
- Andersson, D. A.; Uberuaga, B. P.; Nerikar, P. V.
- Physical Review B, Vol. 84, Issue 5
On the behaviour of intragranular fission gas in UO2 fuel
journal, June 2000
- Lösönen, Pekka
- Journal of Nuclear Materials, Vol. 280, Issue 1
Diffusion theory of fission gas migration in irradiated nuclear fuel UO2
journal, October 1985
- Forsberg, K.; Massih, A. R.
- Journal of Nuclear Materials, Vol. 135, Issue 2-3
Thermal spike model in the electronic stopping power regime
journal, March 1993
- Toulemonde, M.; Paumier, E.; Dufour, C.
- Radiation Effects and Defects in Solids, Vol. 126, Issue 1-4